Global minima of water clusters (H2O)n, n≤21, described by an empirical potential

被引：411
作者：
Wales, DJ [1 ]
Hodges, MP [1 ]
机构：
[1] Univ Cambridge, Chem Labs, Cambridge CB2 1EW, England
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 286卷 / 1-2期
基金：
英国工程与自然科学研究理事会;
关键词：
D O I：
10.1016/S0009-2614(98)00065-7
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Candidates are presented for the global minima of water clusters (H2O)(n), n less than or equal to 21, bound by the empirical rigid-body TIP4P potential. The TIP4P global minima were subsequently relaxed subject to a more sophisticated model potential of the ASP family. Candidates for the lowest energy 'box-kite' and dodecahedral minima of (H2O)(20) have also been obtained. For both the TIP4P and ASP potentials the lowest-lying dodecahedral isomers have much higher energies than the lowest-lying box-kite and face-sharing pentagonal prismatic minima, in contrast to the results of recent semi-empirical molecular orbital calculations. (C) 1998 Elsevier Science B.V.
引用
收藏
页码：65 / 72
页数：8
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